2-(6-methylidene-2-oxopiperidin-3-yl)-5-[3-(4-methylpiperazin-1-yl)azetidin-1-yl]isoindole-1,3-dione

C22H27N5O3 — CID 162439055

IUPAC2-(6-methylidene-2-oxopiperidin-3-yl)-5-[3-(4-methylpiperazin-1-yl)azetidin-1-yl]isoindole-1,3-dione
SMILESC=C1CCC(N2C(=O)c3ccc(N4CC(N5CCN(C)CC5)C4)cc3C2=O)C(=O)N1
InChIInChI=1S/C22H27N5O3/c1-14-3-6-19(20(28)23-14)27-21(29)17-5-4-15(11-18(17)22(27)30)26-12-16(13-26)25-9-7-24(2)8-10-25/h4-5,11,16,19H,1,3,6-10,12-13H2,2H3,(H,23,28)
InChIKeyZGFOSEBORKDZPB-UHFFFAOYSA-N
MW409.49 g/mol
LogP0.51
Rot. Bonds3

About 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[3-(4-methylpiperazin-1-yl)azetidin-1-yl]isoindole-1,3-dione

2-(6-methylidene-2-oxopiperidin-3-yl)-5-[3-(4-methylpiperazin-1-yl)azetidin-1-yl]isoindole-1,3-dione (PubChem CID 162439055) has the molecular formula C22H27N5O3 and a molecular weight of 409.49 g/mol. Its IUPAC name is 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[3-(4-methylpiperazin-1-yl)azetidin-1-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-(6-methylidene-2-oxopiperidin-3-yl)-5-[3-(4-methylpiperazin-1-yl)azetidin-1-yl]isoindole-1,3-dione
PubChem CID162439055
Molecular FormulaC22H27N5O3
Molecular Weight409.49 g/mol
Exact Mass409.21
IUPAC Name2-(6-methylidene-2-oxopiperidin-3-yl)-5-[3-(4-methylpiperazin-1-yl)azetidin-1-yl]isoindole-1,3-dione
SMILESC=C1CCC(N2C(=O)c3ccc(N4CC(N5CCN(C)CC5)C4)cc3C2=O)C(=O)N1
InChIInChI=1S/C22H27N5O3/c1-14-3-6-19(20(28)23-14)27-21(29)17-5-4-15(11-18(17)22(27)30)26-12-16(13-26)25-9-7-24(2)8-10-25/h4-5,11,16,19H,1,3,6-10,12-13H2,2H3,(H,23,28)
InChIKeyZGFOSEBORKDZPB-UHFFFAOYSA-N
XLogP0.51
TPSA76.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

5-(4-aminopiperazin-1-yl)-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione
CID 146420442
2-(2,6-dioxopiperidin-3-yl)-5-(4-methylpiperazin-1-yl)isoindole-1,3-dione;ethane
CID 171786631
2-(2,6-dioxopiperidin-3-yl)-5-(3-piperazin-1-ylazetidin-1-yl)isoindole-1,3-dione;ethane
CID 156709609
5-[4-[1-(4-aminophenyl)azetidin-3-yl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 166143316
2-(2,6-dioxopiperidin-3-yl)-5-[3-[(4-methylpiperazin-1-yl)methyl]azetidin-1-yl]isoindole-1,3-dione
CID 156709683
2-(2,6-dioxopiperidin-3-yl)-5-[4-[1-(4-nitrophenyl)azetidin-3-yl]piperazin-1-yl]isoindole-1,3-dione
CID 166143157
5-[3-[3-(diethylamino)azetidin-1-yl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 155358249
5-[3-[4-(cyclohexanecarbonyl)piperazin-1-yl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 156709713
5-hydroxy-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione
CID 142596962
5-amino-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione
CID 118527125
5-(azetidin-1-yl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 164846090
2-(2,6-dioxopiperidin-3-yl)-5-(3-iodopyrrolidin-1-yl)isoindole-1,3-dione
CID 155177559

Frequently Asked Questions

What is the IUPAC name of 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[3-(4-methylpiperazin-1-yl)azetidin-1-yl]isoindole-1,3-dione?
The IUPAC name of 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[3-(4-methylpiperazin-1-yl)azetidin-1-yl]isoindole-1,3-dione (CID 162439055) is 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[3-(4-methylpiperazin-1-yl)azetidin-1-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[3-(4-methylpiperazin-1-yl)azetidin-1-yl]isoindole-1,3-dione?
The canonical SMILES for 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[3-(4-methylpiperazin-1-yl)azetidin-1-yl]isoindole-1,3-dione is C=C1CCC(N2C(=O)c3ccc(N4CC(N5CCN(C)CC5)C4)cc3C2=O)C(=O)N1.
What is the InChIKey of 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[3-(4-methylpiperazin-1-yl)azetidin-1-yl]isoindole-1,3-dione?
The InChIKey is ZGFOSEBORKDZPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O3/c1-14-3-6-19(20(28)23-14)27-21(29)17-5-4-15(11-18(17)22(27)30)26-12-16(13-26)25-9-7-24(2)8-10-25/h4-5,11,16,19H,1,3,6-10,12-13H2,2H3,(H,23,28).
What are the key properties of 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[3-(4-methylpiperazin-1-yl)azetidin-1-yl]isoindole-1,3-dione?
2-(6-methylidene-2-oxopiperidin-3-yl)-5-[3-(4-methylpiperazin-1-yl)azetidin-1-yl]isoindole-1,3-dione has a molecular weight of 409.49 g/mol, XLogP of 0.51, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[3-(4-methylpiperazin-1-yl)azetidin-1-yl]isoindole-1,3-dione is sourced from PubChem (CID 162439055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).